(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C22H27N3O5S — CID 146313073

IUPAC(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCCC(=O)N1c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C22H27N3O5S/c1-5-6-21(26)25-15(2)14-24(22(27)28)20-13-17(9-12-19(20)25)16-7-10-18(11-8-16)31(29,30)23(3)4/h7-13,15H,5-6,14H2,1-4H3,(H,27,28)/t15-/m0/s1
InChIKeyLAOZVZIDXSSUAM-HNNXBMFYSA-N
MW445.54 g/mol
LogP3.62
Rot. Bonds5

About (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 146313073) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID146313073
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCCCC(=O)N1c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C22H27N3O5S/c1-5-6-21(26)25-15(2)14-24(22(27)28)20-13-17(9-12-19(20)25)16-7-10-18(11-8-16)31(29,30)23(3)4/h7-13,15H,5-6,14H2,1-4H3,(H,27,28)/t15-/m0/s1
InChIKeyLAOZVZIDXSSUAM-HNNXBMFYSA-N
XLogP3.62
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-4-(3-methylbutanoyl)-7-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313059
(3S)-4-butanoyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313098
(3S)-4-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313177
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
(3S)-7-[3-(diethylsulfamoyl)-4-methoxyphenyl]-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313027
(3S)-4-acetyl-3-methyl-7-[4-(sulfamoylmethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078851
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
1-[4-(cyclobutanecarbonyl)-6-(4-ethylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123432990
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080315
1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(2,2-dimethylpropylsulfonyl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 147478718
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045

Frequently Asked Questions

What is the IUPAC name of (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 146313073) is (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CCCC(=O)N1c2ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is LAOZVZIDXSSUAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-5-6-21(26)25-15(2)14-24(22(27)28)20-13-17(9-12-19(20)25)16-7-10-18(11-8-16)31(29,30)23(3)4/h7-13,15H,5-6,14H2,1-4H3,(H,27,28)/t15-/m0/s1.
What are the key properties of (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 445.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-butanoyl-7-[4-(dimethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 146313073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).